Table 1.

Definition of systems in the MD simulations.

System	Description	Initial Structural Data: pdb
APO-1	ϕ-head bound with initially	head: 4LNU [16]
	unperturbed α/β-tubulin	tubulin: 1JFF [27]
APO-2	ϕ-head bound with α/β-tubulin determined from	4LNU [16]
	X-ray crystallography
ADP-1	ADP-head bound with α/β-tubulin having conformational changes	head: 1BG2 [26] tubulin: simulation for APO-1
ADP-2	ADP-head bound with	head: 1BG2 [26]
	unperturbed α/β-tubulin	tubulin: 1JFF [27]
α/β-tubulin	isolated unperturbed α/β-tubulin	1JFF [27]